Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert April 2024 Quantum Chemistry MY SETTINGS > Advanced computational approaches to understand protein aggregation  Deepshikha Ghosh,Anushka Biswas,Mithun Radhakrishna Biophysics Rev. 5, 021302 (2024) Read the article → Dissipation-induced collective advantage of a quantum thermal machine  Matteo Carrega,Luca Razzoli,Paolo Andrea Erdman,Fabio Cavaliere,Giuliano Benenti,Maura Sassetti AVS Quantum Sci. 6, 025001 (2024) Read the article → Review of electron emission and electrical breakdown in nanogaps    Yimeng Li,Lay Kee Ang,Bing Xiao,Flyura Djurabekova,Yonghong Cheng,Guodong Meng Phys. Plasmas 31, 040502 (2024) Read the article → Asymmetric optical properties and bandgap shift of pre-strained flexible ZnO films    Jiamin Liu,Zhikang Zhou,Honggang Gu,Jinlong Zhu,Hao Jiang,Shiyuan Liu APL Mater. 12, 041126 (2024) Read the article → Type-II Dirac phonons in a two-dimensional phononic crystal    Changqing Xu,Jun Mei,Guancong Ma,Ying Wu APL Mater. 12, 041128 (2024) Read the article → Time operators of harmonic oscillators and their representations  Fumio Hiroshima,Noriaki Teranishi J. Math. Phys. 65, 042105 (2024) Read the article → Impacting dynamics of nanodroplets on superhydrophobic surfaces decorated by a ridge  Zhi-Hui Cai (蔡志辉),蔡志辉,Yi-Feng Wang (王一峰),王一峰,Ben-Xi Zhang (张本熙),张本熙,Qi-Hui Jia (贾启慧),贾启慧,Yan-Ru Yang (杨燕茹),杨燕茹,Shao-Fei Zheng (郑少飞),郑少飞,Duu-Jong Lee (李笃中),李笃中,Xiao-Dong Wang (王晓东),王晓东 Physics of Fluids 36, 042116 (2024) Read the article → Internal energy distributions of BeH, BeD, and BeT molecules created during chemically assisted physical sputtering in JET tokamak plasma    E. Pawelec,D. Borodin,S. Brezinsek,T. Dittmar,D. Douai,D. Mazur,A. Meigs,A. Shaw,B. Thomas,JET Contributors,EUROfusion Tokamak Exploitation Team Phys. Plasmas 31, 042516 (2024) Read the article → A deep-learning-based compact method for accelerating the electrowetting lattice Boltzmann simulations  Zijian Zhuang (庄梓健),庄梓健,Qin Xu (许钦),许钦,Hanxian Zeng (曾瀚贤),曾瀚贤,Yongcai Pan (潘勇才),潘勇才,Binghai Wen (闻炳海),闻炳海 Physics of Fluids 36, 043323 (2024) Read the article → On-the-fly machine learned force fields for the study of warm dense matter: Application to diffusion and viscosity of CH    Shashikant Kumar,Xin Jing,John E. Pask,Phanish Suryanarayana Phys. Plasmas 31, 043905 (2024) Read the article → A first-principles investigation of BF3 and ClF3 gas sensing on N-defected AlN nanosheets    Ishrat Jahan Tonny,Mim Khatun,Debashis Roy,Abdullah Al Roman,Mohammad Tanvir Ahmed AIP Advances 14, 045136 (2024) Read the article → Influence of magnetic properties on elemental vacancy migration energy in Fe49.5Mn29.4Co10.1Cr10.1C0.9 high-entropy alloy    Shehu Adam Ibrahim,Tan Shi,Zhengxiong Su,Chenguang Liu,Qing Peng,Chenyang Lu AIP Advances 14, 045137 (2024) Read the article → Diffusive wave model in a finite length channel with a concentrated lateral inflow subject to different types of boundary conditions  Shiva Kandpal (शिवा कांडपाल),शिवा कांडपाल,Swaroop Nandan Bora (স্বৰূপ নন্দন বৰা),স্বৰূপ নন্দন বৰা Physics of Fluids 36, 045158 (2024) Read the article → Magnetization switching and performance of an optimized bicomponent multiferroic nanomagnet    Yongshun Xia,Xiaokuo Yang,Shuqing Dou,Huanqing Cui,Bo Wei,Bujia Liang,Xu Yan AIP Advances 14, 045239 (2024) Read the article → Anisotropy effect on the motion of edge dislocation in body-centered-cubic Fe    Xu Sun,Haixia Cheng,Songqi Cheng,Hongxian Xie AIP Advances 14, 045242 (2024) Read the article → On thermal stability of Fröhlich polarons in bulk and nano-structured polar solids I: Klemens channel formalism and two-phonon DOS    Valeri Ligatchev AIP Advances 14, 045245 (2024) Read the article → Solid-liquid interfaces: Atomic-scale structure and dynamics  Angela Stelson,Damien Laage,Kathleen Schwarz,Ravishankar Sundararaman J. Appl. Phys. 135, 160401 (2024) Read the article → Molecular dynamics simulations of heat transport using machine-learned potentials: A mini-review and tutorial on GPUMD with neuroevolution potentials    Haikuan Dong,Yongbo Shi,Penghua Ying,Ke Xu,Ting Liang,Yanzhou Wang,Zezhu Zeng,Xin Wu,Wenjiang Zhou,Shiyun Xiong,Shunda Chen,Zheyong Fan J. Appl. Phys. 135, 161101 (2024) Read the article → Ternary recombination of excited Ar+ ions, established experimental results reinterpreted with a new extended model  F. T. Nongni,R. Kalus,M. Benhenni,F. X. Gadéa,M. Yousfi J. Chem. Phys. 160, 161101 (2024) Read the article → The tale of HORTON: Lessons learned in a decade of scientific software development  Matthew Chan,Toon Verstraelen,Alireza Tehrani,Michelle Richer,Xiaotian Derrick Yang,Taewon David Kim,Esteban Vöhringer-Martinez,Farnaz Heidar-Zadeh,Paul W. Ayers J. Chem. Phys. 160, 162501 (2024) Read the article → —A high-level Python library for mathematical operations in a multiwavelet representation    Magnar Bjørgve,Christian Tantardini,Stig Rune Jensen,Gabriel A. Gerez S.,Peter Wind,Roberto Di Remigio Eikås,Evgueni Dinvay,Luca Frediani J. Chem. Phys. 160, 162502 (2024) Read the article → Effect of phase transition on the piezoelectric properties of scandium-alloyed gallium nitride    Kenji Hirata,Yu Ikemoto,Masato Uehara,Hiroshi Yamada,Sri Ayu Anggraini,Morito Akiyama J. Appl. Phys. 135, 164101 (2024) Read the article → What is the best simulation approach for measuring local density fluctuations near solvo-/hydrophobes?    Nigel B. Wilding,Robert Evans,Francesco Turci J. Chem. Phys. 160, 164103 (2024) Read the article → Molecular chirality quantification: Tools and benchmarks  Ethan Abraham,Abraham Nitzan J. Chem. Phys. 160, 164104 (2024) Read the article → A novel non-adiabatic spin relaxation mechanism in molecular qubits  Philip Shushkov J. Chem. Phys. 160, 164105 (2024) Read the article → A variance-based optimization for determining ground and excited N-electron wave functions within the doubly occupied configuration interaction scheme  Diego R. Alcoba,Ofelia B. Oña,Alicia Torre,Luis Lain,Guadalupe Sierra,Gustavo E. Massaccesi J. Chem. Phys. 160, 164107 (2024) Read the article → AB-G0W0: A practical G0W0 method without frequency integration based on an auxiliary boson expansion  Johannes Tölle,Garnet Kin-Lic Chan J. Chem. Phys. 160, 164108 (2024) Read the article → In biased and soft-walled channels: Insights into transport phenomena and damped modulation  Wenyue Fan,Meng Hu,Lukun Feng,Xiao Luo,Yao Lu,Jingdong Bao J. Chem. Phys. 160, 164109 (2024) Read the article → ExROPPP: Fast, accurate, and spin-pure calculation of the electronically excited states of organic hydrocarbon radicals    James D. Green,Timothy J. H. Hele J. Chem. Phys. 160, 164110 (2024) Read the article → Ab initio path integral Monte Carlo simulations of warm dense two-component systems without fixed nodes: Structural properties    Tobias Dornheim,Sebastian Schwalbe,Maximilian P. Böhme,Zhandos A. Moldabekov,Jan Vorberger,Panagiotis Tolias J. Chem. Phys. 160, 164111 (2024) Read the article → Quantum transport regimes in quartic dispersion materials with Anderson disorder    Mustafa Polat,Hazan Özkan,Hâldun Sevinçli J. Appl. Phys. 135, 164301 (2024) Read the article → The effect of ligands on the size distribution of copper nanoclusters: Insights from molecular dynamics simulations    Oren Elishav,Ofir Blumer,T. Kyle Vanderlick,Barak Hirshberg J. Chem. Phys. 160, 164301 (2024) Read the article → Theoretical investigation of distal charge separation in a perylenediimide trimer  Ke Wang,Yihe Xu,Xiaoyu Xie,Haibo Ma J. Chem. Phys. 160, 164303 (2024) Read the article → HCl trimer: HCl-stretch excited intramolecular and intermolecular vibrational states from 12D fully coupled quantum calculations employing contracted intra- and inter-molecular bases  Irén Simkó,Peter M. Felker,Zlatko Bačić J. Chem. Phys. 160, 164304 (2024) Read the article → The bond energy of UN+: Guided ion beam studies of the reactions of U+ with N2 and NO  Amanda R. Bubas,Arjun Kafle,Brandon C. Stevenson,P. B. Armentrout J. Chem. Phys. 160, 164305 (2024) Read the article → Structural evolution and bonding properties of Nb1–2Gen−/0 (n = 3–7) clusters: Anion photoelectron spectroscopy and theoretical calculations  Sheng-Jie Lu,Zhao-Ou Gao J. Chem. Phys. 160, 164306 (2024) Read the article → Time-resolved solvation of alkali ions in superfluid helium nanodroplets  Ernesto García-Alfonso,Manuel Barranco,Nadine Halberstadt,Martí Pi J. Chem. Phys. 160, 164308 (2024) Read the article → Rotational spectrum, structure, and quadrupole coupling of cyclopropylchloromethyldifluorosilane  Alexander R. Davies,Abanob G. Hanna,Alma Lutas,Gamil A. Guirgis,G. S. Grubbs, II J. Chem. Phys. 160, 164309 (2024) Read the article → Ultrafast electron diffraction of photoexcited gas-phase cyclobutanone predicted by ab initio multiple cloning simulations    Dmitry V. Makhov,Lewis Hutton,Adam Kirrander,Dmitrii V. Shalashilin J. Chem. Phys. 160, 164310 (2024) Read the article → NH3 adsorption and competition with H2O on a hydroxylated aluminosilicate surface    Giada Franceschi,Andrea Conti,Luca Lezuo,Rainer Abart,Florian Mittendorfer,Michael Schmid,Ulrike Diebold J. Chem. Phys. 160, 164312 (2024) Read the article → Probing the electronic structure and ground state symmetry of gas phase C60+ via VUV photoionization and comparison with theory  Helgi Rafn Hrodmarsson,Mathias Rapacioli,Fernand Spiegelman,Gustavo A. Garcia,Jordy Bouwman,Laurent Nahon,Harold Linnartz J. Chem. Phys. 160, 164314 (2024) Read the article → Observation of liquid glass in molecular dynamics simulations    Mohammed Alhissi,Andreas Zumbusch,Matthias Fuchs J. Chem. Phys. 160, 164502 (2024) Read the article → Unmasking quantum effects in the surface thermodynamics of fluid nanodrops  Sergio Contreras,Alejandro Martínez-Borquez,Carlos Avendaño,Alejandro Gil-Villegas,George Jackson J. Chem. Phys. 160, 164503 (2024) Read the article → The performance of OPC and OPC3 water models in predictions of 2D structures under nanoconfinement  Laiyang Wei,Xiaojiao Li,Qi Bai,Jing Kang,Jueying Song,Shuang Zhu,Lin Shen,Huan Wang,Chongqin Zhu,Weihai Fang J. Chem. Phys. 160, 164504 (2024) Read the article → Confinement effects of mandrel degradation in ICF target fabrication  Yue Xin,Xinrui Yang,Chenxi Wan,Rui Wang,Yu Zhu,Yong Yi,Zhanwen Zhang,Yongjian Tang,Qiang Chen,Zhigang Wang J. Chem. Phys. 160, 164702 (2024) Read the article → Cocatalyst activity mapping for photocatalytic materials revealed by the pattern-illumination time-resolved phase microscopy  Yuta Egawa,Kei Kawaguchi,Zhenhua Pan,Kenji Katayama J. Chem. Phys. 160, 164705 (2024) Read the article → Large-cage occupation and quantum dynamics of hydrogen molecules in sII clathrate hydrates    Umbertoluca Ranieri,Leonardo del Rosso,Livia Eleonora Bove,Milva Celli,Daniele Colognesi,Richard Gaal,Thomas C. Hansen,Michael Marek Koza,Lorenzo Ulivi J. Chem. Phys. 160, 164706 (2024) Read the article → Hot carrier relaxation dynamics of an aza-covalent organic framework during photoexcitation: An insight from ab initio quantum dynamics  Atish Ghosh,Priya Das,Subhash Kumar,Pranab Sarkar J. Chem. Phys. 160, 164707 (2024) Read the article → The propagation behavior of reaction wave for Ni/Al clad particle composites under shock loading  Yifan Xie,Jian-Li Shao,Pengwan Chen J. Chem. Phys. 160, 164708 (2024) Read the article → Generalized Helmholtz model describes capacitance profiles of ionic liquids and concentrated aqueous electrolytes  Suehyun Park,Jesse G. McDaniel J. Chem. Phys. 160, 164709 (2024) Read the article → More Articles Related to this Topic→ Follow us on social media Copyright © 2024 AIP Publishing. All rights reserved. 1305 Walt Whitman Rd., Melville, NY 11747 This email has been sent to znamenski.someunknown@blogger.com You are receiving this because you opted in to receive free content alerts from AIP Publishing. Please do not reply to this email, this email address is not monitored. To change the alerts you are subscribed to, please amend your settings. If you no longer wish to receive emails from us then please unsubscribe. For technical assistance with this service, please contact help@aip.org. To reserve ad space or request further information on e-mail sponsorships, please email aipadvertising@aip.org or visit pubs.aip.org/advertising.